mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
Merge branch 'it4i-karolina'
This commit is contained in:
Lukas Krupcik
commit
79e1066c58
45
c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-Pdistrib.eb
Normal file
45
c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-Pdistrib.eb
Normal file
@ -0,0 +1,45 @@
|
||||
# IT4Innovations
|
||||
# LK 2025
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'CRYSTAL'
|
||||
version = '23'
|
||||
versionsuffix = '-1.0.1-Pdistrib'
|
||||
|
||||
homepage = 'http://www.crystal.unito.it'
|
||||
description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
|
||||
gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
|
||||
Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
|
||||
Density-Functional Theory) can be used."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
|
||||
|
||||
sources = [
|
||||
'crystal23_v1_0_1_Linux-ifort21.4_Pdistrib.tar',
|
||||
'utils23.tar',
|
||||
'documentation23.tar'
|
||||
]
|
||||
|
||||
checksums = [
|
||||
'130ecac55434d476b9e24dc39b2cdf317bdd45d00631f616d95923ef82f86ac8',
|
||||
'949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
|
||||
'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c'
|
||||
]
|
||||
|
||||
prebuildopts = "cd build && "
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [
|
||||
(['bin/Linux-ifort_i64/*/*'], 'bin'),
|
||||
(['utils23/*'], 'utils23'),
|
||||
(['*.pdf'], 'documentation'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/crystal', 'bin/properties'],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
45
c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-PdistribOMP.eb
Normal file
45
c/CRYSTAL/CRYSTAL-23-intel-2021b-1.0.1-PdistribOMP.eb
Normal file
@ -0,0 +1,45 @@
|
||||
# IT4Innovations
|
||||
# LK 2025
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'CRYSTAL'
|
||||
version = '23'
|
||||
versionsuffix = '-1.0.1-PdistribOMP'
|
||||
|
||||
homepage = 'http://www.crystal.unito.it'
|
||||
description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
|
||||
gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
|
||||
Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
|
||||
Density-Functional Theory) can be used."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
|
||||
|
||||
sources = [
|
||||
'crystal23_v1_0_1_Linux-ifort21.4_PdistribOMP.tar',
|
||||
'utils23.tar',
|
||||
'documentation23.tar'
|
||||
]
|
||||
checksums = [
|
||||
'90d737792f530e4094b97f1caaa1eea944df882212211c5ebb38676e60af5df3',
|
||||
'949d8e7f7c62e92e1e7c82e82a42f0fcd346d4336f175d369e1c8161abf1d2dd',
|
||||
'4722ea50302a3908d95c4999ecb7ec466ceaeb7bd69688f81121b5752bc2a98c'
|
||||
]
|
||||
|
||||
#prebuildopts = 'tar -xf utils23.tar &&'
|
||||
prebuildopts = "cd build && "
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [
|
||||
(['bin/Linux-ifort_i64_omp/*/*'], 'bin'),
|
||||
(['utils23/*'], 'utils23'),
|
||||
(['*.pdf'], 'documentation'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/crystalOMP', 'bin/properties'],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
37
c/cuDNN/cuDNN-9.5.0.50-CUDA-12.6.0.eb
Normal file
37
c/cuDNN/cuDNN-9.5.0.50-CUDA-12.6.0.eb
Normal file
@ -0,0 +1,37 @@
|
||||
name = 'cuDNN'
|
||||
version = '9.5.0.50'
|
||||
versionsuffix = '-CUDA-%(cudaver)s'
|
||||
homepage = 'https://developer.nvidia.com/cudnn'
|
||||
description = """The NVIDIA CUDA Deep Neural Network library (cuDNN) is
|
||||
a GPU-accelerated library of primitives for deep neural networks."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
# note: cuDNN is tied to specific to CUDA versions,
|
||||
# see also https://docs.nvidia.com/deeplearning/cudnn/support-matrix/index.html#cudnn-cuda-hardware-versions
|
||||
local_short_ver = '.'.join(version.split('.')[:3])
|
||||
local_cuda_major = '12'
|
||||
|
||||
source_urls = [
|
||||
'https://developer.download.nvidia.com/compute/cudnn/redist/cudnn/linux-%(cudnnarch)s/'
|
||||
]
|
||||
sources = ['%%(namelower)s-linux-%%(cudnnarch)s-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major]
|
||||
checksums = [{
|
||||
'%%(namelower)s-linux-sbsa-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major:
|
||||
'494b640a69feb40ce806a726aa63a1de6b2ec459acbe6a116ef6fe3e6b27877d',
|
||||
'%%(namelower)s-linux-x86_64-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major:
|
||||
'86e4e4f4c09b31d3850b402d94ea52741a2f94c2f717ddc8899a14aca96e032d',
|
||||
}]
|
||||
|
||||
dependencies = [('CUDA', '12.6.0')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [
|
||||
'include/cudnn.h', 'lib64/libcudnn_adv_static.a', 'lib64/libcudnn_cnn_static.a',
|
||||
'lib64/libcudnn_engines_precompiled_static.a', 'lib64/libcudnn_engines_runtime_compiled_static.a',
|
||||
'lib64/libcudnn_graph_static.a', 'lib64/libcudnn_heuristic_static.a', 'lib64/libcudnn_ops_static.a',
|
||||
],
|
||||
'dirs': ['include', 'lib64'],
|
||||
}
|
||||
|
||||
moduleclass = 'numlib'
|
||||
40
c/cuDNN/cuDNN-9.7.1.26-CUDA-12.8.0.eb
Normal file
40
c/cuDNN/cuDNN-9.7.1.26-CUDA-12.8.0.eb
Normal file
@ -0,0 +1,40 @@
|
||||
# IT4Innovations
|
||||
# LK 2025
|
||||
|
||||
name = 'cuDNN'
|
||||
version = '9.7.1.26'
|
||||
versionsuffix = '-CUDA-%(cudaver)s'
|
||||
homepage = 'https://developer.nvidia.com/cudnn'
|
||||
description = """The NVIDIA CUDA Deep Neural Network library (cuDNN) is
|
||||
a GPU-accelerated library of primitives for deep neural networks."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
# note: cuDNN is tied to specific to CUDA versions,
|
||||
# see also https://docs.nvidia.com/deeplearning/cudnn/support-matrix/index.html#cudnn-cuda-hardware-versions
|
||||
local_short_ver = '.'.join(version.split('.')[:3])
|
||||
local_cuda_major = '12'
|
||||
|
||||
source_urls = [
|
||||
'https://developer.download.nvidia.com/compute/cudnn/redist/cudnn/linux-%(cudnnarch)s/'
|
||||
]
|
||||
sources = ['%%(namelower)s-linux-%%(cudnnarch)s-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major]
|
||||
checksums = [{
|
||||
'%%(namelower)s-linux-sbsa-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major:
|
||||
'109a5e5c6bcdf4396e6f63f3f862ed2dcf16ee93ee034dc704a1b11bdf00c0b1',
|
||||
'%%(namelower)s-linux-x86_64-%%(version)s_cuda%s-archive.tar.xz' % local_cuda_major:
|
||||
'109a5e5c6bcdf4396e6f63f3f862ed2dcf16ee93ee034dc704a1b11bdf00c0b1',
|
||||
}]
|
||||
|
||||
dependencies = [('CUDA', '12.8.0')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [
|
||||
'include/cudnn.h', 'lib64/libcudnn_adv_static.a', 'lib64/libcudnn_cnn_static.a',
|
||||
'lib64/libcudnn_engines_precompiled_static.a', 'lib64/libcudnn_engines_runtime_compiled_static.a',
|
||||
'lib64/libcudnn_graph_static.a', 'lib64/libcudnn_heuristic_static.a', 'lib64/libcudnn_ops_static.a',
|
||||
],
|
||||
'dirs': ['include', 'lib64'],
|
||||
}
|
||||
|
||||
moduleclass = 'numlib'
|
||||
97
d/DFTB+/DFTB+-24.1-foss-2023a-CUDA-12.1.1-PL.eb
Normal file
97
d/DFTB+/DFTB+-24.1-foss-2023a-CUDA-12.1.1-PL.eb
Normal file
@ -0,0 +1,97 @@
|
||||
# IT4Innovations
|
||||
# PH 2025
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'DFTB+'
|
||||
version = '24.1'
|
||||
versionsuffix = '-CUDA-12.1.1-PL'
|
||||
|
||||
homepage = 'https://www.dftb-plus.info'
|
||||
description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
|
||||
It is based on the Density Functional Tight Binding (DFTB) method, containing
|
||||
almost all of the useful extensions which have been developed for the DFTB
|
||||
framework so far. Using DFTB+ you can carry out quantum mechanical simulations
|
||||
like with ab-initio density functional theory based packages, but in an
|
||||
approximate way gaining typically around two order of magnitude in speed."""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2023a'}
|
||||
|
||||
local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
|
||||
local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
|
||||
local_external_extract += ' --strip-components=1 -xzf %%s'
|
||||
|
||||
sources = [
|
||||
{
|
||||
'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
|
||||
'download_filename': '%(version)s.tar.gz',
|
||||
'filename': SOURCE_TAR_GZ,
|
||||
},
|
||||
{
|
||||
'source_urls': ['https://github.com/dftbplus/testparams/archive'],
|
||||
'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
|
||||
'filename': 'slakos-data-%(version)s.tar.gz',
|
||||
'extract_cmd': local_external_extract % ('slakos', 'slakos'),
|
||||
},
|
||||
]
|
||||
checksums = [
|
||||
'776d83779666e06bf2930c3b1665cdb8e7409b8003e33e0178fbae8b47f5e0b1', # DFTB+ 24.1
|
||||
'9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data
|
||||
# '78a0494c2ff9216d6a9199ba07d632b18b809e0198f43905c044b5748bde488d' # slakos-data
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.26.3'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('dftd3-lib', '0.9.2'),
|
||||
('tblite', '0.3.0'),
|
||||
# ('arpack-ng', '3.9.0'), # designed for non-MPI, single-node computations
|
||||
('magma', '2.7.2', '-CUDA-12.1.1'),
|
||||
#('ELPA', '2022.05.001','-CUDA-12.1.1'),
|
||||
('ELSI', '2.11.0', '-PEXSI-ELPA-2023.05.001-foss-2023a-CUDA-12.1.1'),
|
||||
#('ScaLAPACK', '2.2.0', '-fb') # ScaLAPACK-2.2.0-gompi-2023a-fb.eb
|
||||
('ScalapackFx', '1.2'),
|
||||
('PLUMED', '2.9.0'),
|
||||
]
|
||||
|
||||
configopts = ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
|
||||
configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
|
||||
configopts += ' -DWITH_TBLITE=1 '
|
||||
#configopts += ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1'
|
||||
configopts += ' -DWITH_ARPACK=0'
|
||||
|
||||
# Enable GPU support
|
||||
configopts += ' -DWITH_GPU=1 '
|
||||
configopts += ' -DMAGMA_INCS="-I$EBROOTMAGMA/include" -DMAGMA_LIBS="-L$EBROOTMAGMA/lib -lmagma"'
|
||||
|
||||
# Enable ELPA
|
||||
configopts += ' -DWITH_ELPA=1 '
|
||||
configopts += ' -DELPA_INCS="-I$EBROOTELPA/include" -DELPA_LIBS="-L$EBROOTELPA/lib -lelpa"'
|
||||
|
||||
# Enable ELSI
|
||||
configopts += ' -DWITH_ELSI=1 '
|
||||
configopts += ' -DELSI_INCS="-I$EBROOTELSI/include" -DELSI_LIBS="-L$EBROOTELSI/lib -lelsi"'
|
||||
|
||||
# Building with ELSI requires MPI-parallel build enabled
|
||||
configopts += ' -DWITH_MPI=1 '
|
||||
|
||||
# Enable ScaLAPACK
|
||||
configopts += ' -DWITH_SCALAPACK=1 '
|
||||
#configopts += ' -DSCALAPACK_LIBS="-L$EBROOTSCALAPACK/lib -lscalapack" '
|
||||
configopts += '-DSCALAPACK_LIBRARY="-L$EBROOTSCALAPACK/lib -lscalapack" '
|
||||
#configopts += ' -DSCALAPACK_INCS="-I$EBROOTSCALAPACK/include" '
|
||||
|
||||
# Enable Plumed
|
||||
configopts += ' -DWITH_PLUMED=ON=1 '
|
||||
|
||||
|
||||
installopts = 'INSTALLDIR="%(installdir)s"'
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
55
d/DFTB+/DFTB+-24.1-foss-2023a-PL_TB_MPI.eb
Normal file
55
d/DFTB+/DFTB+-24.1-foss-2023a-PL_TB_MPI.eb
Normal file
@ -0,0 +1,55 @@
|
||||
# IT4Innovations
|
||||
# PH 2025
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'DFTB+'
|
||||
version = '24.1'
|
||||
versionsuffix = '-PL_TB_MPI'
|
||||
|
||||
homepage = 'https://www.dftb-plus.info'
|
||||
description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
|
||||
It is based on the Density Functional Tight Binding (DFTB) method, containing
|
||||
almost all of the useful extensions which have been developed for the DFTB
|
||||
framework so far. Using DFTB+ you can carry out quantum mechanical simulations
|
||||
like with ab-initio density functional theory based packages, but in an
|
||||
approximate way gaining typically around two order of magnitude in speed."""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2023a'}
|
||||
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'pic': True, 'lowopt': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
|
||||
|
||||
# https://github.com/dftbplus/dftbplus/releases/download/24.1/dftbplus-24.1.tar.xz
|
||||
source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
|
||||
sources = ['dftbplus-%(version)s.tar.xz']
|
||||
|
||||
|
||||
checksums = [
|
||||
{'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.26.3'),
|
||||
('pkgconf', '1.9.5'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('tblite', '0.3.0'),
|
||||
('PLUMED', '2.9.0'),
|
||||
]
|
||||
|
||||
configopts = "-DWITH_MPI=ON -DWITH_PLUMED=ON -DWITH_TBLITE=ON "
|
||||
configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
|
||||
|
||||
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/dftb+'],
|
||||
'dirs': ['lib']
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
48
d/DFTB+/DFTB+-24.1-foss-2023a-PL_TB_noMPI.eb
Normal file
48
d/DFTB+/DFTB+-24.1-foss-2023a-PL_TB_noMPI.eb
Normal file
@ -0,0 +1,48 @@
|
||||
# IT4Innovations
|
||||
# PH 2025
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'DFTB+'
|
||||
version = '24.1'
|
||||
versionsuffix = '-PL_TB_noMPI'
|
||||
|
||||
homepage = 'https://www.dftb-plus.info'
|
||||
description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
|
||||
It is based on the Density Functional Tight Binding (DFTB) method, containing
|
||||
almost all of the useful extensions which have been developed for the DFTB
|
||||
framework so far. Using DFTB+ you can carry out quantum mechanical simulations
|
||||
like with ab-initio density functional theory based packages, but in an
|
||||
approximate way gaining typically around two order of magnitude in speed."""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2023a'}
|
||||
|
||||
# https://github.com/dftbplus/dftbplus/releases/download/24.1/dftbplus-24.1.tar.xz
|
||||
source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
|
||||
sources = ['dftbplus-%(version)s.tar.xz']
|
||||
|
||||
|
||||
checksums = [
|
||||
{'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('CMake', '3.26.3'),
|
||||
('pkgconf', '1.9.5'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('tblite', '0.3.0'),
|
||||
('PLUMED', '2.9.0'),
|
||||
]
|
||||
|
||||
configopts = "-DWITH_PLUMED=ON -DWITH_TBLITE=ON "
|
||||
|
||||
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/dftb+'],
|
||||
'dirs': ['lib']
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
@ -45,6 +45,11 @@ sources = [
|
||||
'extract_cmd': _external_extract % ('gbsa', 'gbsa'),
|
||||
},
|
||||
]
|
||||
|
||||
#patches = [
|
||||
# 'new_d4_model.patch'
|
||||
#]
|
||||
|
||||
checksums = [
|
||||
{'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
|
||||
{'slakos-data-24.1.tar.gz': '78a0494c2ff9216d6a9199ba07d632b18b809e0198f43905c044b5748bde488d'},
|
||||
@ -61,9 +66,10 @@ dependencies = [
|
||||
('Python', '3.11.3'),
|
||||
('tblite', '0.3.0'),
|
||||
('SciPy-bundle', '2023.07'),
|
||||
('dftd4', '3.7.0'),
|
||||
# ('dftd4', '3.7.0'),
|
||||
('ELSI', '2.11.0', '-PEXSI'),
|
||||
('libmbd', '0.12.6'),
|
||||
('PLUMED', '2.9.0'),
|
||||
]
|
||||
|
||||
# Prefer dependencies from EB than bundled sources
|
||||
@ -71,7 +77,12 @@ configopts = '-DHYBRID_CONFIG_METHODS="Find;Submodule;Fetch" '
|
||||
configopts += '-DWITH_MPI=1 -DWITH_OMP=1 -DWITH_SDFTD3=1 -DWITH_ELSI=1 -DWITH_MBD=1 -DWITH_UNIT_TESTS=1 '
|
||||
configopts += '-DBUILD_SHARED_LIBS=1 -DWITH_API=1 -DWITH_PYTHON=0 ' # Python bindings installed as extension
|
||||
configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
|
||||
configopts += ' -DWITH_TBLITE=1 '
|
||||
configopts += '-DWITH_TBLITE=1 -DWITH_PLUMED=1 '
|
||||
#configopts += '-DDFTBPLUS_DFTD4_PATH=$EBROOTDFTD4'
|
||||
#configopts += '-DWITH_DFTD4=1 -DDFTBPLUS_DFTD4_PATH=$EBROOTDFTD4'
|
||||
#configopts += '-DLIB_DFTD4="$EBROOTDFTD4/lib/libdftd4.so"'
|
||||
|
||||
#buildopts = 'FCFLAGS="-I$EBROOTDFTD4/include/dftd4/GNU-12.3.0"'
|
||||
|
||||
runtest = 'test'
|
||||
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user